!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26943.031797
!DATE
PBC    7.4076    7.4076    7.4074   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       7.407605938    0.000000000    3.703691324 CORE 0      al      Al  0.043
Fe       7.407605938    3.703802969    7.407382647 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.703802969    3.703691324 CORE 0      fe      Fe  1.971
Fe       3.703802969    0.000000000    7.407382647 CORE 0      fe      Fe  1.971
Fe       3.703802969    0.000000000    3.703691324 CORE 0      fe      Fe  1.971
Fe       3.703802969    3.703802969    7.407382647 CORE 0      fe      Fe  1.971
Fe       3.703802969    3.703802969    3.703691324 CORE 0      fe      Fe  1.971
Fe       1.846118417    1.846118417    1.851845662 CORE 0      fe      Fe  1.971
Fe       1.846118417    1.846118417    5.555536985 CORE 0      fe      Fe  1.971
Fe       1.846118417    5.561487521    1.851845662 CORE 0      fe      Fe  1.971
Fe       1.846118417    5.561487521    5.555536985 CORE 0      fe      Fe  1.971
Fe       5.561487521    1.846118417    1.851845662 CORE 0      fe      Fe  1.971
Fe       5.561487521    1.846118417    5.555536985 CORE 0      fe      Fe  1.971
Fe       5.561487521    5.561487521    1.851845662 CORE 0      fe      Fe  1.971
Fe       5.561487521    5.561487521    5.555536985 CORE 0      fe      Fe  1.971
O        1.843424872    1.843424872    7.407382647 CORE 0      o       O   0.513
O        1.843424872    1.843424872    3.703691324 CORE 0      o       O   0.513
O        1.843424872    5.564181066    7.407382647 CORE 0      o       O   0.513
O        1.843424872    5.564181066    3.703691324 CORE 0      o       O   0.513
O        5.564181066    1.843424872    7.407382647 CORE 0      o       O   0.513
O        5.564181066    1.843424872    3.703691324 CORE 0      o       O   0.513
O        5.564181066    5.564181066    7.407382647 CORE 0      o       O   0.513
O        5.564181066    5.564181066    3.703691324 CORE 0      o       O   0.513
O        0.000000000    1.836979820    1.851845662 CORE 0      o       O   0.513
O        0.000000000    1.836979820    5.555536985 CORE 0      o       O   0.513
O        0.000000000    5.570626118    1.851845662 CORE 0      o       O   0.513
O        0.000000000    5.570626118    5.555536985 CORE 0      o       O   0.513
O        3.703802969    1.848538864    1.851845662 CORE 0      o       O   0.513
O        3.703802969    1.848538864    5.555536985 CORE 0      o       O   0.513
O        3.703802969    5.559067074    1.851845662 CORE 0      o       O   0.513
O        3.703802969    5.559067074    5.555536985 CORE 0      o       O   0.513
O        1.836979820    7.407605938    1.851845662 CORE 0      o       O   0.513
O        1.836979820    0.000000000    5.555536985 CORE 0      o       O   0.513
O        1.848538864    3.703802969    1.851845662 CORE 0      o       O   0.513
O        1.848538864    3.703802969    5.555536985 CORE 0      o       O   0.513
O        5.570626118    7.407605938    1.851845662 CORE 0      o       O   0.513
O        5.570626118    7.407605938    5.555536985 CORE 0      o       O   0.513
O        5.559067074    3.703802969    1.851845662 CORE 0      o       O   0.513
O        5.559067074    3.703802969    5.555536985 CORE 0      o       O   0.513
end
end
